[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium

C25H22F5N2O+ — CID 89232577

IUPAC[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H22F5N2O/c1-5-32(6-2)14-8-10-16-18(12-14)33-17-11-13(31(3)4)7-9-15(17)19(16)20-21(26)23(28)25(30)24(29)22(20)27/h7-12H,5-6H2,1-4H3/q+1
InChIKeyHDNHKFZYTPRYGN-UHFFFAOYSA-N
MW461.45 g/mol
LogP5.78
Rot. Bonds4

About [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium

[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium (PubChem CID 89232577) has the molecular formula C25H22F5N2O+ and a molecular weight of 461.45 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
PubChem CID89232577
Molecular FormulaC25H22F5N2O+
Molecular Weight461.45 g/mol
Exact Mass461.16
IUPAC Name[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
SMILESCCN(CC)c1ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C25H22F5N2O/c1-5-32(6-2)14-8-10-16-18(12-14)33-17-11-13(31(3)4)7-9-15(17)19(16)20-21(26)23(28)25(30)24(29)22(20)27/h7-12H,5-6H2,1-4H3/q+1
InChIKeyHDNHKFZYTPRYGN-UHFFFAOYSA-N
XLogP5.78
TPSA19.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(diethylamino)-9-(2-hydroperoxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 129107919
[6-(dimethylamino)-9-(4-ethylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 22946669
[6-(diethylamino)-9-[(Z)-1-(dimethylamino)-3-oxoprop-1-en-2-yl]xanthen-3-ylidene]-dimethylazanium
CID 136691218
6-imino-N,N-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-amine
CID 89416018
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
[9-(4-chlorosulfonyl-2-sulfanylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 122696546
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
[9-[4-(chloromethyl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium bromide
CID 45267002
[6-(diethylamino)-9-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]xanthen-3-ylidene]-diethylazanium
CID 155285787

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium (CID 89232577) is [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium is CCN(CC)c1ccc2c(-c3c(F)c(F)c(F)c(F)c3F)c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium?
The InChIKey is HDNHKFZYTPRYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N2O/c1-5-32(6-2)14-8-10-16-18(12-14)33-17-11-13(31(3)4)7-9-15(17)19(16)20-21(26)23(28)25(30)24(29)22(20)27/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium?
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium has a molecular weight of 461.45 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 89232577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).